[4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol

C14H20N2O6 — CID 139708141

IUPAC[4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol
SMILESCOCOC1CC(CO)N(OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H20N2O6/c1-20-10-21-14-6-13(8-17)15(7-14)22-9-11-2-4-12(5-3-11)16(18)19/h2-5,13-14,17H,6-10H2,1H3
InChIKeyWQAXHJFBVGQGDN-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.08
Rot. Bonds8

About [4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol

[4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol (PubChem CID 139708141) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is [4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol
PubChem CID139708141
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Name[4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol
SMILESCOCOC1CC(CO)N(OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H20N2O6/c1-20-10-21-14-6-13(8-17)15(7-14)22-9-11-2-4-12(5-3-11)16(18)19/h2-5,13-14,17H,6-10H2,1H3
InChIKeyWQAXHJFBVGQGDN-UHFFFAOYSA-N
XLogP1.08
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol
CID 139708137
[5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate
CID 139708132
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
(2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 172793921
(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 139608447
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18641549
2-O-methyl 1-O-[(4-nitrophenyl)methyl] (2S)-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 57024778
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(4-nitrophenyl)methyl (2S,4R)-2-cyano-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18638793

Frequently Asked Questions

What is the IUPAC name of [4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol?
The IUPAC name of [4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol (CID 139708141) is [4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol?
The canonical SMILES for [4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol is COCOC1CC(CO)N(OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol?
The InChIKey is WQAXHJFBVGQGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-20-10-21-14-6-13(8-17)15(7-14)22-9-11-2-4-12(5-3-11)16(18)19/h2-5,13-14,17H,6-10H2,1H3.
What are the key properties of [4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol?
[4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol has a molecular weight of 312.32 g/mol, XLogP of 1.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 139708141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).